Mrv1652303302020042D
56 55 0 0 1 0 999 V2000
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 10.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.8999 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 11.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 12.4776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 12.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3605 12.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 13.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 14.5401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.1855 14.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 14.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 15.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0447 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7591 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4736 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4736 11.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1881 11.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1881 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9025 12.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9025 13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6170 14.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6170 14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 14.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
22 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 44 1 4 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
22 55 1 1 0 0 0
30 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027346
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
> <INCHI_KEY>
AJFWREUFUPEYII-RGULYWFUSA-N
> <FORMULA>
C42H80NO10P
> <MOLECULAR_WEIGHT>
790.0591
> <EXACT_MASS>
789.551984297
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
96.3748468432944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
10.909859768899274
> <ALOGPS_LOGS>
-7.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960156554496
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
216.35440000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.12e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027346
> <GENERIC_NAME>
PS(18:0/18:1(9Z))
$$$$